4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide

C14H14BrF3NOS- — CID 45108883

IUPAC4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide
SMILESCC(C)(C)c1csc(-c2ccc(OC(F)(F)F)cc2)n1.[Br-]
InChIInChI=1S/C14H14F3NOS.BrH/c1-13(2,3)11-8-20-12(18-11)9-4-6-10(7-5-9)19-14(15,16)17;/h4-8H,1-3H3;1H/p-1
InChIKeyFJXYOIABNWYFOZ-UHFFFAOYSA-M
MW381.24 g/mol
LogP2.01
Rot. Bonds2

About 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide

4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide (PubChem CID 45108883) has the molecular formula C14H14BrF3NOS- and a molecular weight of 381.24 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide.

Molecular Properties

Compound Name4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide
PubChem CID45108883
Molecular FormulaC14H14BrF3NOS-
Molecular Weight381.24 g/mol
Exact Mass379.99
IUPAC Name4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide
SMILESCC(C)(C)c1csc(-c2ccc(OC(F)(F)F)cc2)n1.[Br-]
InChIInChI=1S/C14H14F3NOS.BrH/c1-13(2,3)11-8-20-12(18-11)9-4-6-10(7-5-9)19-14(15,16)17;/h4-8H,1-3H3;1H/p-1
InChIKeyFJXYOIABNWYFOZ-UHFFFAOYSA-M
XLogP2.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide?
The IUPAC name of 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide (CID 45108883) is 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide.
What is the SMILES notation for 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide?
The canonical SMILES for 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide is CC(C)(C)c1csc(-c2ccc(OC(F)(F)F)cc2)n1.[Br-].
What is the InChIKey of 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide?
The InChIKey is FJXYOIABNWYFOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3NOS.BrH/c1-13(2,3)11-8-20-12(18-11)9-4-6-10(7-5-9)19-14(15,16)17;/h4-8H,1-3H3;1H/p-1.
What are the key properties of 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide?
4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide has a molecular weight of 381.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole bromide is sourced from PubChem (CID 45108883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).